Try beta.chemspider
5-(4-Benzyl-1-piperazinyl)-N-(diphenylmethyl)-2-nitroaniline
c1ccc(cc1)CN2CCN(CC2)c3ccc(c(c3)NC(c4ccccc4)c5ccccc5)[N+](=O)[O-]
InChI=1S/C30H30N4O2/c35-34(36)29-17-16-27(33-20-18-32(19-21-33)23-24-10-4-1-5-11-24)22-28(29)31-30(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-17,22,30-31H,18-21,23H2
JBNMUYMPSIGDKH-UHFFFAOYSA-N
CSID:2189196, http://www.chemspider.com/Chemical-Structure.2189196.html (accessed 05:03, Jul 9, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 773.81 (Adapted Stein & Brown method) Melting Pt (deg C): 340.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-023 (Modified Grain method) Subcooled liquid VP: 3.68E-019 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.143 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.749E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -24.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2592 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5608 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4861 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8899 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5466 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.91E-017 Pa (3.68E-019 mm Hg) Log Koa (Koawin est ): 28.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.11E+010 Octanol/air (Koa) model: 3.04E+015 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.4643 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.957 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.137E+008 Log Koc: 8.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.190 (BCF = 154.8) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.11E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+023 hours (4.813E+021 days) Half-Life from Model Lake : 1.26E+024 hours (5.251E+022 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.38e-007 0.765 1000 Water 4.35 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.949 3.89e+004 0 Persistence Time: 7.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight